10-nitrohexadec-9-enoic acid

C16H29NO4 — CID 74955183

IUPAC10-nitrohexadec-9-enoic acid
SMILESCCCCCCC(=CCCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C16H29NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h13H,2-12,14H2,1H3,(H,18,19)
InChIKeyWZWPBDQYCAJWSX-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.93
Rot. Bonds14

About 10-nitrohexadec-9-enoic acid

10-nitrohexadec-9-enoic acid (PubChem CID 74955183) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 10-nitrohexadec-9-enoic acid.

Molecular Properties

Compound Name10-nitrohexadec-9-enoic acid
PubChem CID74955183
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name10-nitrohexadec-9-enoic acid
SMILESCCCCCCC(=CCCCCCCCC(=O)O)[N+](=O)[O-]
InChIInChI=1S/C16H29NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h13H,2-12,14H2,1H3,(H,18,19)
InChIKeyWZWPBDQYCAJWSX-UHFFFAOYSA-N
XLogP4.93
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-nitropentadec-8-enoic acid
CID 123226831
(E)-8-nitrooctadec-8-enoic acid
CID 132533017
(E)-10-nitrooctadec-9-enoate
CID 170987938
6-nitroundec-5-ene
CID 543366
(9E,12E)-10,13-dinitrooctadeca-9,12-dienal
CID 173492327
(5E,7E)-5-nitrotetradeca-5,7-dienoic acid
CID 118701781
14-nitroicosa-5,8,11,14-tetraenoic acid
CID 75283120
2-nitrooct-1-en-1-ol
CID 88545511
nitric acid;octadecanoic acid
CID 87918075
potassium (E)-18-hydroxy-18-oxooctadec-9-en-9-olate
CID 101326142
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
heptacos-7-enoic acid
CID 169277112

Frequently Asked Questions

What is the IUPAC name of 10-nitrohexadec-9-enoic acid?
The IUPAC name of 10-nitrohexadec-9-enoic acid (CID 74955183) is 10-nitrohexadec-9-enoic acid.
What is the SMILES notation for 10-nitrohexadec-9-enoic acid?
The canonical SMILES for 10-nitrohexadec-9-enoic acid is CCCCCCC(=CCCCCCCCC(=O)O)[N+](=O)[O-].
What is the InChIKey of 10-nitrohexadec-9-enoic acid?
The InChIKey is WZWPBDQYCAJWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h13H,2-12,14H2,1H3,(H,18,19).
What are the key properties of 10-nitrohexadec-9-enoic acid?
10-nitrohexadec-9-enoic acid has a molecular weight of 299.41 g/mol, XLogP of 4.93, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-nitrohexadec-9-enoic acid is sourced from PubChem (CID 74955183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).